1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one

C19H20ClN7O — CID 134816476

IUPAC1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIInChI=1S/C19H20ClN7O/c20-12-3-4-14-13(9-12)18(23-16-10-15(25-26-16)11-1-2-11)24-19(22-14)27-7-5-17(28)21-6-8-27/h3-4,9-11H,1-2,5-8H2,(H,21,28)(H2,22,23,24,25,26)
InChIKeyCHUCVUSICYWNDY-UHFFFAOYSA-N
MW397.87 g/mol
LogP2.95
Rot. Bonds4

About 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one

1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one (PubChem CID 134816476) has the molecular formula C19H20ClN7O and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one
PubChem CID134816476
Molecular FormulaC19H20ClN7O
Molecular Weight397.87 g/mol
Exact Mass397.14
IUPAC Name1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIInChI=1S/C19H20ClN7O/c20-12-3-4-14-13(9-12)18(23-16-10-15(25-26-16)11-1-2-11)24-19(22-14)27-7-5-17(28)21-6-8-27/h3-4,9-11H,1-2,5-8H2,(H,21,28)(H2,22,23,24,25,26)
InChIKeyCHUCVUSICYWNDY-UHFFFAOYSA-N
XLogP2.95
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one?
The IUPAC name of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one (CID 134816476) is 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one is O=C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1.
What is the InChIKey of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one?
The InChIKey is CHUCVUSICYWNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7O/c20-12-3-4-14-13(9-12)18(23-16-10-15(25-26-16)11-1-2-11)24-19(22-14)27-7-5-17(28)21-6-8-27/h3-4,9-11H,1-2,5-8H2,(H,21,28)(H2,22,23,24,25,26).
What are the key properties of 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one?
1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one has a molecular weight of 397.87 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-5-one is sourced from PubChem (CID 134816476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).